Evaluation of TiO-2 force fields

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Persistent URL	http://purl.org/net/epubs/work/26376
Record Status	Checked
Record Id	26376
Title	Evaluation of TiO-2 force fields
Contributors	DR Collins (CCLRC Daresbury Lab.), W Smith (CCLRC Daresbury Lab.)
Abstract	A total of nine force fields for TiO(2) have been compared and evaluated using bulk lattice and surface energy minimization procedures. Calculated crystal properties of four polymorphs of TiO(2) (rustle, anatase, brookite and a high pressure phase TiO(2)(ii)) are presented, together with details of the energetics of the (100), (110) and (001) surfaces of rutile.
Organisation	CCLRC
Keywords	Physics
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Language	English (EN)

Type	Details	URI(s)	Local file(s)	Year
Report	DL Technical Reports DL-TR-96-001. 1996.		DL-TR-96-001.pdf	1996